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• W2086779825 abstract "Density functional calculations have been carried out on a series of linearly annelated acenes and their BN analogues. Even though borazine shows aromatic and reactivity behavior parallel with that of benzene, its condensed derivatives show patterns different from those of their hydrocarbon analogues. Nucleus independent chemical shift (NICS) values in acenes suggest that the aromaticity of the inner rings is more than that of benzene, whereas in BN-acenes there is no substantial change in the aromaticity of the individual rings. Molecular electrostatic potential (MESP) is employed to obtain further insights into the bonding and reactivity trends for these systems. The MESP topography patterns of acenes and BN-acenes are substantially different, with BN-acenes showing more localized pi electron features compared to those of acenes. The MESP values at the critical points (CPs) indicate overall lowering of aromaticity in these annelated systems. However, this change is gradual among the BN-acenes." @default.
• W2086779825 created "2016-06-24" @default.
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• W2086779825 date "2004-08-14" @default.
• W2086779825 modified "2023-10-08" @default.
• W2086779825 title "Structure, Reactivity and Aromaticity of Acenes and Their BN Analogues: A Density Functional and Electrostatic Investigation" @default.
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• W2086779825 doi "https://doi.org/10.1021/ic049690o" @default.
• W2086779825 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15360231" @default.
• W2086779825 hasPublicationYear "2004" @default.
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